Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 58.80 30 94.0 1.58 30 30.9 0.44 23 314.1 16.22 2 60.02 36 95.0 1.58 22 29.9 0.56 21 312.9 16.96 3 60.07 33 95.7 1.57 24 28.3 0.61 24 326.9 16.49 4 60.22 33 98.3 1.68 17 29.4 0.34 25 343.6 17.21 5 60.25 36 94.7 1.65 35 29.9 0.42 26 365.0 19.52 6 60.41 37 93.8 1.57 32 33.4 0.58 27 339.7 18.38 7 60.50 33 93.0 1.72 28 31.6 0.44 23 295.3 11.61 8 60.92 36 93.5 1.54 28 32.2 0.67 22 302.7 14.85 9 61.58 39 97.1 1.53 42 33.3 0.63 22 320.6 15.04 10 61.69 39 93.2 1.61 36 33.7 0.58 21 339.5 16.71 11 61.71 36 100.6 1.60 28 32.1 0.41 22 326.2 13.08 12 62.08 31 96.4 1.52 33 33.2 0.64 23 335.8 14.91 13 62.60 39 96.7 1.69 28 30.6 0.71 24 339.3 15.40 14 63.01 35 98.0 1.72 32 33.2 0.55 27 371.1 15.77 15 63.10 37 97.2 1.51 23 30.6 0.67 25 345.3 15.96 16 63.25 36 99.1 1.66 33 31.6 0.47 29 357.9 19.65 17 63.54 38 100.0 1.54 35 35.6 0.54 25 316.7 15.24 18 63.66 35 99.7 1.57 32 32.7 0.59 28 344.6 15.04 19 63.70 38 97.6 1.67 30 33.2 0.51 23 316.9 13.85 20 63.80 33 98.4 1.53 37 32.0 0.62 27 356.5 15.39 Ave 61.75 36 96.6 1.60 30 31.9 0.55 24 333.5 15.86 +/- 1.49 3 2.3 0.07 6 1.7 0.10 2 20.0 1.90 Min 58.80 30 93.0 1.51 17 28.3 0.34 21 295.3 11.61 Max 63.80 39 100.6 1.72 42 35.6 0.71 29 371.1 19.65 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HE3 TRP 27 - HD22 ASN 28 4.33 15 0.97 1.58 +*+ ++++++++ + ++ + # peak 421 # SUP 3.02 Upper QG1 VAL 107 - HN VAL 108 3.39 20 0.75 0.87 *+++++++++++++++++++ # peak 658 # SUP 4.10 Upper QD1 LEU 63 - HN MET 96 4.47 18 0.79 1.02 + *++++++++++++++++ # peak 725 # SUP 1.02 QD2 LEU 63 - HN MET 96 # SUP 0.67 HN MET 96 - QD2 LEU 115 # SUP 0.79 QD1 LEU 73 - HN MET 96 # SUP 0.02 Upper HN ASN 35 - HA GLU- 36 3.99 20 0.91 1.02 ++++++++*+++++++++++ # peak 1115 # SUP 3.97 Upper HA TRP 27 - HE1 TRP 27 4.74 20 1.47 1.72 +++++++++++++*++++++ # peak 1138 # SUP 2.70 Upper HE1 TRP 27 - QD1 LEU 73 4.35 10 0.50 1.03 + +++++ ++ * + # peak 1139 # SUP 2.50 Upper HA PHE 59 - HN PHE 60 3.01 20 0.63 0.63 +++*++++++++++++++++ # peak 1282 # SUP 4.00 Upper HB2 GLU- 29 - HG2 GLU- 29 2.41 13 0.52 0.64 ++ ++++ *++ + ++ + # peak 205 # SUP 4.00 Upper QB LYS+ 106 - HB VAL 108 3.31 20 0.89 1.15 *+++++++++++++++++++ # peak 2228 # SUP 1.32 Upper HA SER 82 - QB ALA 84 3.48 20 1.07 1.16 +++++++++++++++++++* # peak 2407 # SUP 2.83 Upper HB3 TRP 27 - HN ASN 28 3.66 7 0.55 0.70 * +++ ++ + # peak 2431 # SUP 6.07 Upper HB3 ASN 28 - HD21 ASN 28 3.40 20 0.68 0.76 +*++++++++++++++++++ # peak 2436 # SUP 3.60 Upper HB VAL 41 - HB VAL 42 3.19 20 1.29 1.72 ++++++*+++++++++++++ # peak 2583 # SUP 4.10 HB VAL 42 - HB2 LEU 71 # SUP 2.04 Upper HB3 ASP- 44 - QD PHE 45 3.73 20 0.90 1.13 +++++++*++++++++++++ # peak 2599 # SUP 4.41 Upper HD2 PRO 52 - HN ARG+ 54 3.57 9 0.57 0.89 +++ ++ ++ + * # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.23 Upper QD1 ILE 56 - HN ALA 57 3.71 15 0.67 0.84 +++++++ + ++++ *++ # peak 2694 # SUP 4.64 Upper QD1 ILE 56 - HN LYS+ 112 3.61 9 0.53 1.09 * + + ++ ++++ # peak 2696 # SUP 1.74 Upper HA PHE 72 - HG LEU 73 3.38 8 0.51 0.83 +++ + * +++ # peak 2877 # SUP 2.51 HB3 LEU 67 - HA PHE 72 # SUP 0.47 HG12 ILE 19 - HA PHE 72 # SUP 0.02 Upper HB2 PHE 72 - QD2 LEU 73 3.58 15 0.68 0.89 +++++++ + + *++++ + # peak 2878 # SUP 5.60 Upper HB3 LYS+ 74 - HN VAL 75 3.60 17 0.72 0.93 +++* +++++++ ++++++ # peak 2899 # SUP 4.44 Upper HB3 TRP 87 - HE3 TRP 87 3.18 20 0.84 0.87 +++++++++*++++++++++ # peak 2951 # SUP 3.08 Upper QD1 LEU 63 - HB3 PHE 95 3.60 6 0.50 0.89 +++* + + # peak 3040 # SUP 1.55 HB3 PHE 95 - QD2 LEU 115 # SUP 0.94 Upper QG1 VAL 42 - HB3 PHE 95 3.62 9 0.65 1.27 + +++ ++++ * # peak 3041 # SUP 0.75 QB ALA 64 - HB3 PHE 95 # SUP 0.21 Upper HA SER 37 - HA LYS+ 38 3.52 14 0.71 1.23 +++ +++ ++ +* ++++ # peak 3097 # SUP 5.54 HA LEU 40 - HA GLU- 100 # SUP 0.02 HA LYS+ 38 - HA LEU 40 # SUP 0.46 Upper HB VAL 107 - QD2 LEU 115 3.87 8 0.56 0.80 +++++ + *+ # peak 3172 # SUP 0.75 QD1 LEU 63 - HB VAL 107 # SUP 0.40 QD2 LEU 63 - HB VAL 107 # SUP 0.49 Upper QD1 LEU 63 - QG1 VAL 107 2.80 20 0.89 1.20 ++++++++++++++++*+++ # peak 3181 # SUP 0.69 QG1 VAL 107 - QD2 LEU 115 # SUP 2.31 QD2 LEU 63 - QG1 VAL 107 # SUP 0.29 Upper HA LYS+ 106 - QG2 VAL 108 3.92 8 0.55 0.77 + + *+ +++ + # peak 3202 # SUP 1.42 Upper QE PHE 95 - HB2 LEU 115 3.57 8 0.43 1.16 +* + + +++ + # peak 3249 # SUP 1.50 QD PHE 55 - HB2 LEU 115 # SUP 1.69 Upper QD PHE 95 - QD2 LEU 115 3.36 18 0.96 1.50 +++++ +++++++++ +*++ # peak 3258 # SUP 1.08 Upper QG1 VAL 107 - HA THR 118 3.38 6 0.58 0.91 ++ + + *+ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.56 Upper HA ILE 119 - QB ALA 120 3.76 14 0.80 1.12 +++ ++* ++ +++++ + # peak 3304 # SUP 4.90 HA ILE 119 - HD2 LYS+ 121 # SUP 2.27 Upper QD PHE 59 - HA ILE 119 3.19 15 0.77 1.27 ++++ * +++++ +++++ # peak 3305 # SUP 2.25 Upper HD1 TRP 27 - QD1 LEU 73 3.82 7 0.41 0.85 * + +++ + + # peak 67 # SUP 4.04 Upper QD PHE 55 - QD2 LEU 115 4.28 10 0.58 1.28 + +++ ++ ++ + * # peak 125 # SUP 1.28 Upper QD1 ILE 56 - QD PHE 60 3.85 7 0.52 1.06 +* ++ +++ # peak 138 # SUP 1.10 QD PHE 60 - QD2 LEU 73 # SUP 1.35 Upper QD PHE 97 - HA THR 118 4.12 11 0.65 1.03 + * ++ + + +++++ # peak 141 # SUP 0.75 QD PHE 97 - HA ILE 119 # SUP 0.93 Upper QD PHE 59 - HN LEU 115 4.67 8 0.49 1.29 ++ + + + ++ * # peak 148 # SUP 2.96 Upper HB2 PRO 58 - QD PHE 59 4.31 18 1.05 1.38 +++++ ++++++++++++* # peak 153 # SUP 2.95 QD PHE 59 - HB2 GLN 116 # SUP 2.09 Upper QD1 ILE 56 - QE PHE 60 4.91 7 0.50 1.64 ++ +++ * + # peak 171 # SUP 1.10 Angle PSI ALA 20 113.00 151.00 12 6.50 16.71 ++++ + +* + + ++ + Angle PHI GLU- 29 282.00 302.00 7 3.96 11.74 * + +++ + + Angle PHI GLN 30 286.00 306.00 10 5.45 12.00 *+ +++ + + ++ + Angle PHI LEU 31 286.00 306.00 6 2.82 8.57 +* + + + + Angle PHI ASN 35 282.00 302.00 17 6.68 9.32 ++++++++ + ++++ +++* Angle PSI LEU 40 95.00 135.00 6 3.20 13.57 + + +* + + Angle PSI TRP 49 352.00 24.00 9 4.78 12.59 + + + +++ + * + Angle PSI CYS 53 306.00 326.00 17 9.29 16.96 +*++ + ++ ++++++++++ Angle PHI ARG+ 54 281.00 301.00 16 8.73 16.56 +*+++++++ ++++ + ++ Angle PHI PHE 59 285.00 305.00 13 6.35 12.22 ++*++ ++++ +++ + Angle PSI PHE 59 308.00 328.00 13 8.10 19.65 ++++ + + +++*++ + Angle PHI ASP- 62 286.00 306.00 12 6.27 11.15 ++++ ++ +++++ * Angle PSI VAL 70 112.00 142.00 15 7.40 13.04 +*++++++++++ +++ Angle PHI PHE 72 244.00 272.00 8 4.87 13.67 + + + ++ + + * Angle PSI LYS+ 74 113.00 139.00 13 5.91 17.21 ++*+ ++ +++++ + + Angle PSI VAL 75 111.00 133.00 9 4.64 13.15 ++ ++ + * + + + Angle PSI SER 82 310.00 330.00 12 4.71 8.14 ++++++ ++ + *+ + Angle PSI VAL 83 308.00 328.00 14 5.06 6.85 ++++++++ + * +++ + Angle PHI ALA 91 215.00 281.00 16 8.12 13.77 ++++++ +* +++++ ++ + Angle PSI ALA 91 131.00 161.00 16 9.97 15.44 ++*+++ ++ ++ + +++++ Angle PHI MET 92 230.00 272.00 17 11.85 17.07 +++++*+++ ++ + +++++ Angle PSI PHE 97 121.00 145.00 8 4.40 8.47 ++ * +++ ++ Angle PSI LYS+ 102 133.00 157.00 7 4.45 10.10 + * + + +++ Angle PHI LYS+ 106 209.00 251.00 6 4.14 12.82 + ++ * ++ Angle PHI VAL 107 225.00 245.00 19 8.25 11.52 ++++++++*++++++++++ Angle PSI VAL 107 109.00 145.00 20 12.47 15.96 ++++++++++++++*+++++ Angle PHI LYS+ 112 286.00 306.00 11 5.06 15.33 * + +++++++ ++ Angle PHI ASP- 113 285.00 305.00 7 3.35 10.44 ++* + ++ + Angle PHI GLU- 114 285.00 305.00 7 3.34 9.31 +*++ + ++ Angle PHI GLN 116 285.00 305.00 6 2.77 11.62 * ++ + ++ Angle PSI ALA 120 308.00 328.00 6 3.82 8.35 *+ + +++ 39 violated distance constraints. 31 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 1.46 +/- 0.54 A (1.00..2.74 A) Average heavy atom RMSD to mean : 1.85 +/- 0.56 A (1.37..3.18 A)